SMIRKS
[C:1](=[C:2]([C:3]([C:4](=[O:5])[O:6][H:89])([H:90])[H:91])[C:7](=[O:8])[O:9][H:92])([H:93])[H:94]>>[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])S[C:4]([C:3]([C:2](=[C:1]([H:93])[H:94])[C:7](=[O:8])[O:9][H:92])([H:90])[H:91])=[O:5])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])[O:6][H:89]
Derived Operators
EVODEX.1-F384 - Elemental Balance
| P | 5 |
| O | 25 |
| C | 31 |
| S | 1 |
| N | 12 |
| H | 49 |
EVODEX.1-M383 - Mass Difference
1176.1344699999995
EVODEX.1-E1179 - Reaction Operator E
[#8:80]=[#6:81](-[#8:82]-[H:141])-[#6:83]>>[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[#6@@](-[#8]-[H])(-[#6](=[#8])-[#7](-[#6](-[#6](-[#6](=[#8])-[#7](-[#6](-[#6](-[#16]-[#6:81](=[#8:80])-[#6:83])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:82]-[H:141])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]
EVODEX.1-C781 - Reaction Operator C
[#6:9]-[#8:11]>>[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:9])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:11]
EVODEX.1-N992 - Reaction Operator N
[#6:2]-[#6:9](=[#8:10])-[#8:11]-[H:135]>>[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:9](-[#6:2])=[#8:10])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:11]-[H:135]
EVODEX.1-Em75 - Reaction Operator Em
[#6:2]-[#6:9](=[#8:10])-[#8:11]>>[#6]-[#16]-[#6:9](-[#6:2])=[#8:10].[#8]-[#15](=[#8])(-[#8])-[#8:11]
EVODEX.1-Nm66 - Reaction Operator Nm
[#6:2]-[#6:9](=[#8:10])-[#8:11]>>[#6]-[#16]-[#6:9](-[#6:2])=[#8:10].[#8]-[#15](=[#8])(-[#8])-[#8:11]
Source Full Reactions
EVODEX.1-R7459
[C:1](=[C:2]([C:3]([C:4](=[O:5])[O:6][H:89])([H:90])[H:91])[C:7](=[O:8])[O:9][H:92])([H:93])[H:94].[H][S:57][C:56]([C:55]([N:54]([C:52]([C:51]([C:50]([N:49]([C:47]([C@@:45]([C:11]([C:10]([H:128])([H:129])[H:130])([C:12]([H:95])([H:96])[H:97])[C:13]([O:14][P:15](=[O:16])([O:17][H:98])[O:18][P:19](=[O:20])([O:21][H:99])[O:22][C:23]([C@@:24]1([H:100])[O:25][C@:26]([N:27]2:[C:28]([H:101]):[N:29]:[C:30]3:[C:31]([N:32]([H:102])[H:103]):[N:33]:[C:34]([H:104]):[N:35]:[C:36]:2:3)([H:105])[C@@:37]([O:38][H:106])([H:107])[C@@:39]1([O:40][P:41](=[O:42])([O:43][H:108])[O:44][H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([O:46][H:115])[H:127])=[O:48])[H:126])([H:124])[H:125])([H:122])[H:123])=[O:53])[H:121])([H:119])[H:120])([H:117])[H:118].[N:58]([C:59]1:[N:60]:[C:61]([H:131]):[N:62]:[C:63]2:[C:64]:1:[N:65]:[C:66]([H:132]):[N:67]:2[C@:68]1([H:133])[O:69][C@@:70]([C:71]([O:72][P:73](=[O:74])([O:75][H:134])[O:76][P:77](=[O:78])([O:79][H:135])[O:80][P:81](=[O:82])([O:83][H:136])[O:84][H:137])([H:138])[H:139])([H:140])[C@:85]([O:86][H:141])([H:142])[C@:87]1([O:88][H:143])[H:144])([H:145])[H:146]>>[C:1](=[C:2]([C:3]([C:4](=[O:5])[S:57][C:56]([C:55]([N:54]([C:52]([C:51]([C:50]([N:49]([C:47]([C@@:45]([C:11]([C:10]([H:128])([H:129])[H:130])([C:12]([H:95])([H:96])[H:97])[C:13]([O:14][P:15](=[O:16])([O:17][H:98])[O:18][P:19](=[O:20])([O:21][H:99])[O:22][C:23]([C@@:24]1([H:100])[O:25][C@:26]([N:27]2:[C:28]([H:101]):[N:29]:[C:30]3:[C:31]([N:32]([H:102])[H:103]):[N:33]:[C:34]([H:104]):[N:35]:[C:36]:2:3)([H:105])[C@@:37]([O:38][H:106])([H:107])[C@@:39]1([O:40][P:41](=[O:42])([O:43][H:108])[O:44][H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([O:46][H:115])[H:127])=[O:48])[H:126])([H:124])[H:125])([H:122])[H:123])=[O:53])[H:121])([H:119])[H:120])([H:117])[H:118])([H:90])[H:91])[C:7](=[O:8])[O:9][H:92])([H:93])[H:94].[O:6]([P:77]([O:76][P:73]([O:72][C:71]([C@@:70]1([H:140])[O:69][C@:68]([N:67]2:[C:63]3:[N:62]:[C:61]([H:131]):[N:60]:[C:59]([N:58]([H:145])[H:146]):[C:64]:3:[N:65]:[C:66]:2[H:132])([H:133])[C@@:87]([O:88][H:143])([H:144])[C@@:85]1([O:86][H:141])[H:142])([H:138])[H:139])(=[O:74])[O:75][H:134])(=[O:78])[O:79][H:135])[H:89].[H][O:80][P:81](=[O:82])([O:83][H:136])[O:84][H:137]